CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110699 (11574)

Formula C₉H₂₁NO₄S₂

MW 271.39

InChIKey MKBIFYHAAFYANP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 3.7784

PSA 97.07

MR 66.1067

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.64344

PM7_Total_Energy_ev -3110.78853

PM7_Electronic_Energy_ev -18998.72047

PM7_Dipole_Debye 6.46653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.173

PM7_LUMO_Energy_ev 0.004

PM7_COSMO_Area_square_ang 303.05

PM7_COSMO_Volue_cubic_ang 319.97

PM7_Electron_Affinity_ev -0.004

PM7_Ionization_Energy_ev 11.173

PM7_Energy_Gap_ev 11.177

PM7_Global_Hardness_ev 5.5885

PM7_Global_Softness_ev 0.17893889236825625

PM7_Chemical_Potential_ev -5.5845

PM7_Electronigativity_ev 5.5845

PM7_Back_Donation_Energy_ev -1.397125

PM7_Electrophilicity_ev 2.790251431511139

OPENEYE_Name ~{N}-methylsulfonyloctane-1-sulfonamide

SMILES CCCCCCCCS(=O)(=O)NS(=O)(=O)C

Canonical_SMILES CCCCCCCCS(=O)(=O)NS(=O)(=O)C

InChI 1/C9H21NO4S2/c1-3-4-5-6-7-8-9-16(13,14)10-15(2,11)12/h10H,3-9H2,1-2H3

InChI_3D 1S/C9H21NO4S2/c1-3-4-5-6-7-8-9-16(13,14)10-15(2,11)12/h10H,3-9H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(11,12)(13,14)/CRV:15.6,16.6/rA:37nCCCCCCCCCNOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;;;;;;s2s10d11d12;s9s10d13d14;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;10,1.7321,0;1,0,0;2,0,0;3,0,0;4,0,0;5,0,0;6,0,0;7,0,0;9,0,0;8.634,1.366,0;10.366,.366,0;8,-1,0;8,1,0;9.5,.866,0;8,0,0;0,-.5,0;0,.5,0;-.5,0,0;10.433,1.4821,0;9.567,1.9821,0;10.25,2.1651,0;1,.5,0;1,-.5,0;2,-.5,0;2,.5,0;3,-.5,0;3,.5,0;4,-.5,0;4,.5,0;5,-.5,0;5,.5,0;6,-.5,0;6,.5,0;7,-.5,0;7,.5,0;9.25,-.433,0;

Duplicates CHEMBL110699

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110699.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110699.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110699.sdf

Formula	C₉H₂₁NO₄S₂
MW	271.39
InChIKey	MKBIFYHAAFYANP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	3.7784
PSA	97.07
MR	66.1067
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.64344
PM7_Total_Energy_ev	-3110.78853
PM7_Electronic_Energy_ev	-18998.72047
PM7_Dipole_Debye	6.46653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.173
PM7_LUMO_Energy_ev	0.004
PM7_COSMO_Area_square_ang	303.05
PM7_COSMO_Volue_cubic_ang	319.97
PM7_Electron_Affinity_ev	-0.004
PM7_Ionization_Energy_ev	11.173
PM7_Energy_Gap_ev	11.177
PM7_Global_Hardness_ev	5.5885
PM7_Global_Softness_ev	0.17893889236825625
PM7_Chemical_Potential_ev	-5.5845
PM7_Electronigativity_ev	5.5845
PM7_Back_Donation_Energy_ev	-1.397125
PM7_Electrophilicity_ev	2.790251431511139
OPENEYE_Name	~{N}-methylsulfonyloctane-1-sulfonamide
SMILES	CCCCCCCCS(=O)(=O)NS(=O)(=O)C
Canonical_SMILES	CCCCCCCCS(=O)(=O)NS(=O)(=O)C
InChI	1/C9H21NO4S2/c1-3-4-5-6-7-8-9-16(13,14)10-15(2,11)12/h10H,3-9H2,1-2H3
InChI_3D	1S/C9H21NO4S2/c1-3-4-5-6-7-8-9-16(13,14)10-15(2,11)12/h10H,3-9H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(11,12)(13,14)/CRV:15.6,16.6/rA:37nCCCCCCCCCNOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;;;;;;s2s10d11d12;s9s10d13d14;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;10,1.7321,0;1,0,0;2,0,0;3,0,0;4,0,0;5,0,0;6,0,0;7,0,0;9,0,0;8.634,1.366,0;10.366,.366,0;8,-1,0;8,1,0;9.5,.866,0;8,0,0;0,-.5,0;0,.5,0;-.5,0,0;10.433,1.4821,0;9.567,1.9821,0;10.25,2.1651,0;1,.5,0;1,-.5,0;2,-.5,0;2,.5,0;3,-.5,0;3,.5,0;4,-.5,0;4,.5,0;5,-.5,0;5,.5,0;6,-.5,0;6,.5,0;7,-.5,0;7,.5,0;9.25,-.433,0;
Duplicates	CHEMBL110699
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110699.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110699.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110699.sdf